3-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidine-1-carbonyl]-1-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 500529
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(c(=O)n(c2c(n1)cccc2)C)C(=O)N1CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)c1nc2ccccc2n(c1=O)C
• InChI: InChI=1S/C19H23N3O3/c1-3-9-19(13-23)10-6-11-22(12-19)18(25)16-17(24)21(2)15-8-5-4-7-14(15)20-16/h3-5,7-8,23H,1,6,9-13H2,2H3
• InChIKey: ZYRFXJDPYJQZFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidine-1-carbonyl]-1-methyl-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidine-1-carbonyl]-1-methylquinoxalin-2-one
• 别名: 3-{[3-allyl-3-(hydroxymethyl)piperidin-1-yl]carbonyl}-1-methylquinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.060674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.590743
• LogD (pH = 7.4): 1.590743
• Log P: 1.590743
• 摩尔折射率: 97.5135 cm^3
• 极化性: 36.309093 Å^3
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.25
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4